4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

C19H21ClN6 — CID 90852524

IUPAC4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(CN2CCN(C)CC2)=Nc2[nH]ncc2C1c1ccccc1Cl
InChIInChI=1S/C19H21ClN6/c1-21-18-16(12-26-9-7-25(2)8-10-26)23-19-14(11-22-24-19)17(18)13-5-3-4-6-15(13)20/h3-6,11,17-18H,7-10,12H2,2H3,(H,22,24)
InChIKeyFVTPDYQQFORWLW-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.82
Rot. Bonds3

About 4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine

4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (PubChem CID 90852524) has the molecular formula C19H21ClN6 and a molecular weight of 368.87 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
PubChem CID90852524
Molecular FormulaC19H21ClN6
Molecular Weight368.87 g/mol
Exact Mass368.15
IUPAC Name4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]C1C(CN2CCN(C)CC2)=Nc2[nH]ncc2C1c1ccccc1Cl
InChIInChI=1S/C19H21ClN6/c1-21-18-16(12-26-9-7-25(2)8-10-26)23-19-14(11-22-24-19)17(18)13-5-3-4-6-15(13)20/h3-6,11,17-18H,7-10,12H2,2H3,(H,22,24)
InChIKeyFVTPDYQQFORWLW-UHFFFAOYSA-N
XLogP2.82
TPSA51.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dichlorophenyl)-5-isocyano-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 90966764
4-(2-chlorophenyl)-6-cyclopentyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91448644
5-isocyano-4-(2-methylphenyl)-6-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91281040
5-isocyano-4-(6-methyl-2-pyridinyl)-6-propyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91424024
4-(2,3-dichlorophenyl)-6-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90991312
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-chlorophenyl)-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90910724
4-(2,3-dichlorophenyl)-6-ethyl-5-nitro-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine
CID 91255498
ethyl 4-(2-chlorophenyl)-6-formyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 91388299
4-(2-chlorophenyl)-5-isocyano-6-propyl-3-thiophen-2-yl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridine
CID 90990158
4-(2-chlorophenyl)-6-(1-methylpiperidin-4-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584162
ethyl 6-(2-chlorophenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821543
6-(1-methylpiperidin-4-yl)-4-phenyl-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 90697067

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The IUPAC name of 4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine (CID 90852524) is 4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The canonical SMILES for 4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is [C-]#[N+]C1C(CN2CCN(C)CC2)=Nc2[nH]ncc2C1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
The InChIKey is FVTPDYQQFORWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6/c1-21-18-16(12-26-9-7-25(2)8-10-26)23-19-14(11-22-24-19)17(18)13-5-3-4-6-15(13)20/h3-6,11,17-18H,7-10,12H2,2H3,(H,22,24).
What are the key properties of 4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine?
4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine has a molecular weight of 368.87 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-isocyano-6-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 90852524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).